3F6C | pdb_00003f6c

CRYSTAL STRUCTURE OF N-TERMINAL DOMAIN OF POSITIVE TRANSCRIPTION REGULATOR evgA FROM ESCHERICHIA COLI


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529410% PEG1000, PH 7.5, 10% PEG8000, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.0640.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 41.214α = 90
b = 54.677β = 95.33
c = 53.42γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray77CCDMAR CCD 165 mm2008-06-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 31-IDAPS31-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.455099.40.0856.43.742192-0.5
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.451.595.90.3082.053.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT1.452040555132099.740.21160.210220.210.255910.25RANDOM19.475
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.72-0.57-0.74-0.09
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.97
r_dihedral_angle_4_deg22.352
r_dihedral_angle_3_deg14.316
r_scangle_it7.215
r_dihedral_angle_1_deg5.842
r_scbond_it4.732
r_mcangle_it3.545
r_mcbond_it2.566
r_angle_refined_deg1.556
r_nbtor_refined0.312
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1961
Nucleic Acid Atoms
Solvent Atoms325
Heterogen Atoms6

Software

Software
Software NamePurpose
SHELXCDphasing
SHELXDphasing
SHELXEmodel building
RESOLVEmodel building
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
RESOLVEphasing